1-[3-[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea

C26H23F4N5O3S — CID 118719464

IUPAC1-[3-[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESNS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H23F4N5O3S/c27-19-7-3-17(4-8-19)24-16-21(34-35(24)22-11-13-23(14-12-22)39(31,37)38)2-1-15-32-25(36)33-20-9-5-18(6-10-20)26(28,29)30/h3-14,16H,1-2,15H2,(H2,31,37,38)(H2,32,33,36)
InChIKeyXAKIZQXCZGAYLB-UHFFFAOYSA-N
MW561.56 g/mol
LogP5.10
Rot. Bonds8

About 1-[3-[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 118719464) has the molecular formula C26H23F4N5O3S and a molecular weight of 561.56 g/mol. Its IUPAC name is 1-[3-[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID118719464
Molecular FormulaC26H23F4N5O3S
Molecular Weight561.56 g/mol
Exact Mass561.15
IUPAC Name1-[3-[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESNS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H23F4N5O3S/c27-19-7-3-17(4-8-19)24-16-21(34-35(24)22-11-13-23(14-12-22)39(31,37)38)2-1-15-32-25(36)33-20-9-5-18(6-10-20)26(28,29)30/h3-14,16H,1-2,15H2,(H2,31,37,38)(H2,32,33,36)
InChIKeyXAKIZQXCZGAYLB-UHFFFAOYSA-N
XLogP5.10
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.56
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 118719464) is 1-[3-[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea is NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[3-[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is XAKIZQXCZGAYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N5O3S/c27-19-7-3-17(4-8-19)24-16-21(34-35(24)22-11-13-23(14-12-22)39(31,37)38)2-1-15-32-25(36)33-20-9-5-18(6-10-20)26(28,29)30/h3-14,16H,1-2,15H2,(H2,31,37,38)(H2,32,33,36).
What are the key properties of 1-[3-[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 561.56 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118719464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).